PubChemLite - Chembl97503 (C26H31N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C26H31N3O6/c1-2-34-24(31)16-14-21(13-15-23(27)30)28-25(32)22(17-19-9-5-3-6-10-19)29-26(33)35-18-20-11-7-4-8-12-20/h3-12,14,16,21-22H,2,13,15,17-18H2,1H3,(H2,27,30)(H,28,32)(H,29,33)/b16-14+/t21-,22-/m0/s1

InChIKey

ZRUOOIDHVRYGJD-CGGLWUCOSA-N

Compound name

ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	482.22856	218.5
[M+Na]+	504.21050	216.1
[M-H]-	480.21400	222.2
[M+NH4]+	499.25510	223.0
[M+K]+	520.18444	214.4
[M+H-H2O]+	464.21854	207.5
[M+HCOO]-	526.21948	237.2
[M+CH3COO]-	540.23513	243.3
[M+Na-2H]-	502.19595	214.0
[M]+	481.22073	219.2
[M]-	481.22183	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22856

218.5

[M+Na]+

504.21050

216.1

[M-H]-

480.21400

222.2

[M+NH4]+

499.25510

223.0

[M+K]+

520.18444

214.4

[M+H-H2O]+

464.21854

207.5

[M+HCOO]-

526.21948

237.2

[M+CH3COO]-

540.23513

243.3

[M+Na-2H]-

502.19595

214.0

[M]+

481.22073

219.2

[M]-

481.22183

219.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl97503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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